Reactive chemical dynamics through conical intersections |
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Authors: | S Ghosal B Jayachander Rao and S Mahapatra |
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Institution: | (1) School of Chemistry, University of Hyderabad, Hyderabad, 500 046, India |
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Abstract: | Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of the respective coupled multi-sheeted potential energy
surfaces is examined here. In addition to the electronic coupling, nonadiabatic effects due to relativistic spin-orbit coupling
are also considered for the latter reaction. A time-dependent wave packet propagation approach is undertaken and the quantum
dynamical observables viz., energy resolved reaction probabilities, integral reaction cross-sections and thermal rate constants
are reported. |
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Keywords: | Time-dependent quantum wave packet dynamics conical intersections nonadiabatic coupling spin-orbit coupling |
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